3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane

C10H18OS — CID 176603655

IUPAC3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1(C)CCCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-8-10(2)5-4-7-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyBJLSEBFTHFUJGR-ZZXKWVIFSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds3

About 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane

3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane (PubChem CID 176603655) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
PubChem CID176603655
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1(C)CCCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-8-10(2)5-4-7-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyBJLSEBFTHFUJGR-ZZXKWVIFSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603474
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane?
The IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane (CID 176603655) is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane.
What is the SMILES notation for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane?
The canonical SMILES for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane is C/C=C/OCC1(C)CCCSC1.
What is the InChIKey of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane?
The InChIKey is BJLSEBFTHFUJGR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-6-11-8-10(2)5-4-7-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+.
What are the key properties of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane?
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane has a molecular weight of 186.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane is sourced from PubChem (CID 176603655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).